GENERAL INFO

Title: C_20_R_1_20_R_1_20_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486932
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C4 1.226706
N1 H8 1.032292
N1 C2 1.560445
C2 H10 1.088367
C2 H9 1.090789
C2 C3 1.505280
C3 H13 1.087932
C3 H11 1.092496
C3 H12 1.089231
C4 N5 1.229434
N5 C6 1.547650
N5 H14 1.032610
C6 H16 1.091245
C6 H15 1.091282
C6 C7 1.499938
C7 H17 1.091496
C7 H19 1.090418
C7 H18 1.090378

Total SCF energy

Value Units
Total Energy -305.84159179 Eh
Nuclear Repulsion 305.75846969 Eh
Electronic Energy -611.60006148 Eh
One Electron Energy -995.86134867 Eh
Two Electron Energy 384.26128719 Eh
Potential Energy -609.35816833 Eh
Kinetic Energy 303.51657654 Eh
Virial Ratio 2.00766026

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.99675 -1.30668 -0.30993
y 4.94564 -6.43612 -1.49047
z 0.68681 -0.86196 -0.17515
μ [Debye] 3.89504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.84159179 Eh
Dispersion correction -0.00826424 Eh
Final Single Point Energy -305.82154261 Eh
Nuclear Repulsion 305.75846969 Eh

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